The estimation of structural properties for molten CaO-CaF 2-SiO2 system by molecular dynamics simulations

Tsuyoshi Asada, Yoshiki Yamada, Kimihisa Ito

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    Abstract

    The structural analysis of CaO-SiO2-CaF2 melts was carried out by the molecular dynamics simulation method using the newly optimized parameters which could properly reproduce their densities. The Busing approximation of the Born-Mayer-Huggins form was used as the pair potential during the molecular dynamic simulation. The periodic boundary conditions were employed for the basic cells containing 1250-1800 atoms under the isobaric and isothermal conditions. The calculations were conducted 10000 steps at both temperatures and the cooling rate was set to be 0.1Ks-1. The running coordination number of j ions within the nearest neighbor of an i ion was defined as Ni-j and calculated by assuming that r was equal to the tail end of the first peak of gi-j(r). The substitution of CaO for CaF2 enhances the polymerization of the melt up to 25 mol% of CaF2 and suppressess it at the higher concentration.

    Original languageEnglish
    Pages (from-to)120-122
    Number of pages3
    JournalISIJ International
    Volume48
    Issue number1
    Publication statusPublished - 2008

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    ASJC Scopus subject areas

    • Metals and Alloys

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